2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol

C46H60N2O2 — CID 102075905

About 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol

2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol (PubChem CID 102075905) has the molecular formula C46H60N2O2 and a molecular weight of 673.00 g/mol. Its IUPAC name is 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol.

Molecular Properties

• Compound Name: 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol
• PubChem CID: 102075905
• Molecular Formula: C46H60N2O2
• Molecular Weight: 673.00 g/mol
• Exact Mass: 672.47
• IUPAC Name: 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol
• SMILES: CC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2)[C@@H](Cc2c[nH]c3ccccc23)NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1
• InChI: InChI=1S/C46H60N2O2/c1-42(2,3)32-17-21-34(22-18-32)46(50,35-23-19-33(20-24-35)43(4,5)6)40(26-30-28-47-39-16-14-13-15-37(30)39)48-29-31-25-36(44(7,8)9)27-38(41(31)49)45(10,11)12/h13-25,27-28,40,47-50H,26,29H2,1-12H3/t40-/m1/s1
• InChIKey: ABTUXKNPOYNRQG-RRHRGVEJSA-N
• XLogP: 10.70
• TPSA: 68.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.00
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol?

The IUPAC name of 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol (CID 102075905) is 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol.

What is the SMILES notation for 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol?

The canonical SMILES for 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol is CC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2)[C@@H](Cc2c[nH]c3ccccc23)NCc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc1.

What is the InChIKey of 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol?

The InChIKey is ABTUXKNPOYNRQG-RRHRGVEJSA-N. The full InChI is InChI=1S/C46H60N2O2/c1-42(2,3)32-17-21-34(22-18-32)46(50,35-23-19-33(20-24-35)43(4,5)6)40(26-30-28-47-39-16-14-13-15-37(30)39)48-29-31-25-36(44(7,8)9)27-38(41(31)49)45(10,11)12/h13-25,27-28,40,47-50H,26,29H2,1-12H3/t40-/m1/s1.

What are the key properties of 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol?

2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol has a molecular weight of 673.00 g/mol, XLogP of 10.70, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R)-1,1-bis(4-tert-butylphenyl)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 102075905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).